# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YG-form
_database_code_depnum_ccdc_archive 'CCDC 2033743'
loop_
_audit_author_name
_audit_author_address
'Takahashi Kiyonori'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_YG-form             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?
RESPONSE: This problem is provided by the following aspect: Diffraction peaks became ambiguous in the wider angle region because the solvent molecules contained in the crystals are highly disordered to make contrast of electron density ambiguous.
;
_vrf_PLAT213_YG-form             
;
PROBLEM: Atom C50             has ADP max/min Ratio .....        4.7 prolat
RESPONSE: This problem is caused by disordered structure of alkoxy chain.
;
_vrf_PLAT220_YG-form             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio
RESPONSE: This problem is caused by disordered structure of alkoxy chain.
;
_vrf_PLAT213_YG-form_2           
;
PROBLEM: Atom C47             has ADP max/min Ratio .....        3.5 prolat
RESPONSE: This problem is caused by disordered structure of alkoxyl group.
;
# Added during the CSD deposition process: Thursday 24 September 2020 11:19 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H55 Cl3 O10'
_chemical_formula_weight         1006.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5050(2)
_cell_length_b                   14.5961(4)
_cell_length_c                   19.0950(3)
_cell_angle_alpha                78.825(2)
_cell_angle_beta                 85.325(2)
_cell_angle_gamma                87.071(2)
_cell_volume                     2588.60(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    263

_cell_measurement_reflns_used    10875

_cell_measurement_theta_min      4.2280

_cell_measurement_theta_max      73.2330


_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17

_exptl_crystal_size_mid          0.09

_exptl_crystal_size_min          0.09

_exptl_absorpt_coefficient_mu    2.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.59014

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      263

_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            23454
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_full        67.078
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             8845
_reflns_number_gt                7168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8845
_refine_ls_number_parameters     707
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.2127
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C62A C 0.7645(12) 0.8259(8) 0.8699(6) 0.092(3) Uani 0.765(9) 1 d . . P A 1
H42A H 0.693587 0.818795 0.837016 0.110 Uiso 0.765(9) 1 calc R U P A 1
Cl1A Cl 0.9342(2) 0.80920(14) 0.82938(11) 0.1065(8) Uani 0.765(9) 1 d . . P A 1
Cl2A Cl 0.7270(4) 0.7551(3) 0.95025(19) 0.1174(13) Uani 0.765(9) 1 d . . P A 1
Cl3A Cl 0.75909(14) 0.94880(10) 0.88288(9) 0.0797(7) Uani 0.765(9) 1 d . . P A
1
C62B C 0.765(3) 0.8411(15) 0.8679(9) 0.037(4) Uani 0.235(9) 1 d . U P A 2
H42B H 0.676354 0.850672 0.844252 0.045 Uiso 0.235(9) 1 calc R U P A 2
Cl1B Cl 0.876(2) 0.753(3) 0.8309(6) 0.323(15) Uani 0.235(9) 1 d . U P A 2
Cl2B Cl 0.7336(7) 0.7660(6) 0.9568(4) 0.0650(17) Uani 0.235(9) 1 d . U P A 2
Cl3B Cl 0.811(4) 0.917(2) 0.8701(13) 0.317(13) Uani 0.235(9) 1 d . U P A 2
O4 O 0.85241(19) -0.03311(12) 0.26014(9) 0.0551(4) Uani 1 1 d . . . . .
O1 O 0.82721(19) 0.30773(11) -0.08216(8) 0.0533(4) Uani 1 1 d . . . . .
O5 O 0.87862(17) 0.09057(11) 0.36286(8) 0.0484(4) Uani 1 1 d . . . . .
O10 O 0.62020(17) 0.91882(13) 0.71346(8) 0.0537(4) Uani 1 1 d . . . . .
O3 O 0.75916(19) 0.01284(12) 0.11226(9) 0.0589(5) Uani 1 1 d . . . . .
O9 O 0.4696(2) 0.79189(14) 0.82368(11) 0.0692(5) Uani 1 1 d . . . . .
O2 O 0.7625(3) 0.11695(16) -0.03615(10) 0.0831(7) Uani 1 1 d . . . . .
C8 C 0.7248(2) 0.73322(15) 0.33240(10) 0.0445(5) Uani 1 1 d . . . . .
C37 C 0.8407(2) 0.23136(14) 0.40498(11) 0.0404(5) Uani 1 1 d . . . . .
C54 C 0.6339(2) 0.89020(15) 0.64909(11) 0.0422(5) Uani 1 1 d . . . . .
C33 C 0.8137(2) 0.08406(15) 0.48883(12) 0.0450(5) Uani 1 1 d . . . . .
H1 H 0.817315 0.019074 0.498573 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6087(2) 0.74568(15) 0.28939(11) 0.0447(5) Uani 1 1 d . . . . .
C1 C 0.7402(2) 0.65685(14) 0.20698(11) 0.0460(5) Uani 1 1 d . . . . .
C55 C 0.7639(2) 0.85176(18) 0.63055(12) 0.0490(5) Uani 1 1 d . . . . .
H2 H 0.835929 0.846870 0.661380 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8435(2) 0.13130(14) 0.42098(11) 0.0403(5) Uani 1 1 d . . . . .
C14 C 0.6173(2) 0.70675(15) 0.22546(11) 0.0457(5) Uani 1 1 d . . . . .
O6 O 0.7707(4) 0.42073(14) 0.50339(11) 0.0971(9) Uani 1 1 d . . . . .
C2 C 0.8600(2) 0.64922(15) 0.24766(11) 0.0458(5) Uani 1 1 d . . . . .
C20 C 0.8182(2) 0.36919(15) -0.03630(10) 0.0424(5) Uani 1 1 d . . . . .
C19 C 0.7120(3) 0.43774(17) -0.04690(12) 0.0533(6) Uani 1 1 d . . . . .
H3 H 0.653034 0.439633 -0.083756 0.064 Uiso 1 1 calc R U . . .
C61 C 0.7139(3) 0.76784(16) 0.39791(11) 0.0496(5) Uani 1 1 d . . . . .
C27 C 0.7790(3) -0.07661(17) 0.15514(13) 0.0599(6) Uani 1 1 d . . . . .
H5 H 0.799336 -0.122510 0.124799 0.072 Uiso 1 1 calc R U . . .
H6 H 0.693257 -0.093720 0.184983 0.072 Uiso 1 1 calc R U . . .
C36 C 0.8053(2) 0.27966(15) 0.46204(12) 0.0441(5) Uani 1 1 d . . . . .
C7 C 0.8515(2) 0.68833(15) 0.31122(11) 0.0463(5) Uani 1 1 d . . . . .
C15 C 0.7472(3) 0.61058(16) 0.14731(12) 0.0514(6) Uani 1 1 d . . . . .
C57 C 0.6822(2) 0.82865(16) 0.51941(11) 0.0442(5) Uani 1 1 d . . . . .
C21 C 0.9068(2) 0.36731(17) 0.01819(12) 0.0503(5) Uani 1 1 d . . . . .
H8 H 0.979449 0.322123 0.025477 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7770(3) 0.13425(16) 0.54479(12) 0.0497(5) Uani 1 1 d . . . . .
H9 H 0.755266 0.101556 0.590962 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8968(3) -0.00875(16) 0.37597(13) 0.0531(6) Uani 1 1 d . . . . .
H10 H 0.806491 -0.037054 0.391088 0.064 Uiso 1 1 calc R U . . .
H11 H 0.959791 -0.028846 0.413969 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9894(3) 0.60616(18) 0.22664(14) 0.0570(6) Uani 1 1 d . . . . .
H12 H 0.995476 0.579593 0.185943 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7731(3) 0.22866(16) 0.53215(12) 0.0491(5) Uani 1 1 d . . . . .
H13 H 0.749171 0.260274 0.569543 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7796(2) 0.50082(16) 0.05248(11) 0.0470(5) Uani 1 1 d . . . . .
C10 C 0.4847(3) 0.79751(19) 0.30633(13) 0.0559(6) Uani 1 1 d . . . . .
H14 H 0.477082 0.821699 0.348147 0.067 Uiso 1 1 calc R U . . .
C60 C 0.7028(2) 0.79480(17) 0.45373(12) 0.0499(5) Uani 1 1 d . . . . .
C56 C 0.7882(2) 0.82054(18) 0.56696(13) 0.0509(5) Uani 1 1 d . . . . .
H16 H 0.875981 0.793843 0.555569 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5536(2) 0.86967(19) 0.53781(12) 0.0547(6) Uani 1 1 d . . . . .
H17 H 0.482149 0.876119 0.506505 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8864(2) 0.43277(17) 0.06142(12) 0.0509(5) Uani 1 1 d . . . . .
H18 H 0.946436 0.431132 0.097775 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8982(3) -0.07615(17) 0.20112(13) 0.0584(6) Uani 1 1 d . . . . .
H19 H 0.931819 -0.139763 0.218379 0.070 Uiso 1 1 calc R U . . .
H20 H 0.975643 -0.042200 0.173305 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6923(3) 0.50349(18) -0.00338(13) 0.0536(6) Uani 1 1 d . . . . .
H21 H 0.620938 0.549505 -0.011286 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9303(3) 0.23315(17) -0.07371(13) 0.0562(6) Uani 1 1 d . . . . .
H22 H 1.018099 0.256070 -0.062363 0.067 Uiso 1 1 calc R U . . .
H23 H 0.947856 0.211285 -0.118580 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8064(3) 0.37909(17) 0.44618(14) 0.0594(6) Uani 1 1 d . . . . .
C38 C 0.8751(3) 0.28173(18) 0.33538(13) 0.0562(6) Uani 1 1 d . . . . .
H24 H 0.896189 0.250073 0.297783 0.067 Uiso 1 1 calc R U . . .
C6 C 0.9739(3) 0.68135(18) 0.35012(14) 0.0590(6) Uani 1 1 d . . . . .
H25 H 0.970227 0.705384 0.391943 0.071 Uiso 1 1 calc R U . . .
O7 O 0.6413(4) 0.5397(2) 0.5982(2) 0.1198(11) Uani 1 1 d . . . . .
C13 C 0.5000(3) 0.7228(2) 0.18244(13) 0.0593(6) Uani 1 1 d . . . . .
H26 H 0.502526 0.696862 0.141541 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7588(3) 0.56463(17) 0.10102(12) 0.0531(6) Uani 1 1 d . . . . .
C59 C 0.5285(3) 0.9012(2) 0.60137(13) 0.0559(6) Uani 1 1 d . . . . .
H28 H 0.441864 0.929714 0.612257 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4795(3) 0.93690(19) 0.74361(13) 0.0561(6) Uani 1 1 d . . . . .
H29 H 0.428374 0.979144 0.707951 0.067 Uiso 1 1 calc R U . . .
H30 H 0.486020 0.967612 0.783905 0.067 Uiso 1 1 calc R U . . .
O8 O 0.4956(5) 0.6415(2) 0.74544(19) 0.1248(11) Uani 1 1 d . . . . .
C52 C 0.3987(3) 0.8499(2) 0.76812(14) 0.0603(6) Uani 1 1 d . . . . .
H31 H 0.303380 0.865370 0.785495 0.072 Uiso 1 1 calc R U . . .
H32 H 0.393068 0.817564 0.728610 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8773(4) 0.3758(2) 0.32333(15) 0.0724(8) Uani 1 1 d . . . . .
H33 H 0.902179 0.408279 0.277437 0.087 Uiso 1 1 calc R U . . .
C5 C 1.0960(3) 0.6403(2) 0.32750(18) 0.0726(8) Uani 1 1 d . . . . .
H34 H 1.175053 0.636821 0.353702 0.087 Uiso 1 1 calc R U . . .
C40 C 0.8427(4) 0.42597(19) 0.37870(15) 0.0708(8) Uani 1 1 d . . . . .
H35 H 0.844515 0.490858 0.369276 0.085 Uiso 1 1 calc R U . . .
C24 C 0.8856(4) 0.15347(19) -0.01623(16) 0.0716(8) Uani 1 1 d . . . . .
H36 H 0.960391 0.105459 -0.010288 0.086 Uiso 1 1 calc R U . . .
H37 H 0.865727 0.174612 0.028813 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3848(3) 0.7748(3) 0.19927(16) 0.0736(8) Uani 1 1 d . . . . .
H38 H 0.310918 0.785866 0.169274 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6516(3) 0.0141(2) 0.06496(14) 0.0696(8) Uani 1 1 d . . . . .
H39 H 0.560958 0.004104 0.092001 0.084 Uiso 1 1 calc R U . . .
H40 H 0.670020 -0.035627 0.037957 0.084 Uiso 1 1 calc R U . . .
C4 C 1.1036(3) 0.6029(2) 0.26439(18) 0.0715(7) Uani 1 1 d . . . . .
H41 H 1.188217 0.575868 0.248791 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3766(3) 0.8125(2) 0.26252(16) 0.0715(8) Uani 1 1 d . . . . .
H43 H 0.296863 0.847691 0.274183 0.086 Uiso 1 1 calc R U . . .
C25 C 0.6480(4) 0.1076(3) 0.0144(2) 0.0832(9) Uani 1 1 d . . . . .
H44 H 0.561280 0.114461 -0.009925 0.100 Uiso 1 1 calc R U . . .
H45 H 0.647790 0.157037 0.041779 0.100 Uiso 1 1 calc R U . . .
C49 C 0.5161(11) 0.6289(8) 0.8140(5) 0.108(4) Uani 0.547(19) 1 d . . P B 1
H49A H 0.613967 0.638791 0.820487 0.129 Uiso 0.547(19) 1 calc R U P B 1
H49B H 0.493508 0.565781 0.837508 0.129 Uiso 0.547(19) 1 calc R U P B 1
C51 C 0.4168(4) 0.7014(2) 0.84577(19) 0.0785(9) Uani 1 1 d . . . . .
H51A H 0.322724 0.700301 0.829749 0.094 Uiso 0.547(19) 1 calc R U P B 1
H51B H 0.410376 0.684933 0.897615 0.094 Uiso 0.547(19) 1 calc R U P B 1
H51C H 0.441302 0.677678 0.894461 0.094 Uiso 0.547(19) 1 calc R U P B 2
H51D H 0.314525 0.706397 0.846550 0.094 Uiso 0.547(19) 1 calc R U P B 2
C42 C 0.7968(11) 0.5218(4) 0.4924(4) 0.0687(18) Uani 0.516(9) 1 d . . P C 2
H57 H 0.893329 0.532930 0.473133 0.082 Uiso 0.516(9) 1 calc R U P C 2
H58 H 0.734183 0.556163 0.458096 0.082 Uiso 0.516(9) 1 calc R U P C 2
C44 C 0.7732(9) 0.5548(4) 0.5594(3) 0.081(2) Uani 0.516(9) 1 d . . P C 2
H59 H 0.845535 0.525770 0.590281 0.097 Uiso 0.516(9) 1 calc R U P C 2
H60 H 0.787572 0.621542 0.549391 0.097 Uiso 0.516(9) 1 calc R U P C 2
C48 C 0.5778(8) 0.5812(5) 0.7079(3) 0.151(3) Uani 1 1 d . . . . .
H61 H 0.565063 0.517241 0.732596 0.181 Uiso 0.47(3) 1 calc R U P C 1
H62 H 0.676684 0.594575 0.708041 0.181 Uiso 0.47(3) 1 calc R U P C 1
H63 H 0.670329 0.573115 0.726683 0.181 Uiso 0.53(3) 1 calc R U P C 2
H64 H 0.535088 0.520668 0.718964 0.181 Uiso 0.53(3) 1 calc R U P C 2
C46 C 0.5419(12) 0.5899(11) 0.6341(8) 0.109(5) Uani 0.47(3) 1 d . . P C 1
H65 H 0.448824 0.566019 0.633200 0.130 Uiso 0.47(3) 1 calc R U P C 1
H66 H 0.540420 0.655117 0.610771 0.130 Uiso 0.47(3) 1 calc R U P C 1
C45 C 0.5925(11) 0.5414(7) 0.5370(7) 0.109(3) Uani 0.484(9) 1 d . . P C 1
H67 H 0.552246 0.603264 0.519478 0.131 Uiso 0.484(9) 1 calc R U P C 1
H68 H 0.517665 0.497226 0.542628 0.131 Uiso 0.484(9) 1 calc R U P C 1
C43 C 0.6982(16) 0.5190(5) 0.4868(5) 0.094(3) Uani 0.484(9) 1 d . . P C 1
H69 H 0.770699 0.564851 0.481066 0.112 Uiso 0.484(9) 1 calc R U P C 1
H70 H 0.657203 0.525670 0.441098 0.112 Uiso 0.484(9) 1 calc R U P C 1
C50 C 0.464(3) 0.6363(9) 0.8042(10) 0.210(12) Uani 0.453(19) 1 d . . P B 2
H71 H 0.546134 0.606057 0.827388 0.252 Uiso 0.453(19) 1 calc R U P B 2
H72 H 0.392196 0.589915 0.813978 0.252 Uiso 0.453(19) 1 calc R U P B 2
C30 C 0.9574(3) -0.03942(18) 0.30925(14) 0.0569(6) Uani 1 1 d . . . . .
H55 H 1.034956 -0.000251 0.287871 0.068 Uiso 1 1 calc R U . . .
H56 H 0.993860 -0.103409 0.320800 0.068 Uiso 1 1 calc R U . . .
C47 C 0.594(5) 0.6028(12) 0.6449(11) 0.290(19) Uani 0.53(3) 1 d . . P C 2
H73 H 0.660644 0.652910 0.635246 0.348 Uiso 0.53(3) 1 calc R U P C 2
H74 H 0.504879 0.630335 0.628661 0.348 Uiso 0.53(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C62A Cl2A 1.697(12) . ?
C62A Cl1A 1.758(12) . ?
C62A Cl3A 1.856(12) . ?
C62B Cl3B 1.23(3) . ?
C62B Cl1B 1.83(3) . ?
C62B Cl2B 1.84(2) . ?
O4 C30 1.412(3) . ?
O4 C28 1.422(3) . ?
O1 C20 1.365(2) . ?
O1 C23 1.421(3) . ?
O5 C32 1.368(3) . ?
O5 C31 1.427(3) . ?
O10 C54 1.367(2) . ?
O10 C53 1.444(3) . ?
O3 C27 1.413(3) . ?
O3 C26 1.416(3) . ?
O9 C51 1.411(4) . ?
O9 C52 1.416(3) . ?
O2 C25 1.389(5) . ?
O2 C24 1.419(3) . ?
C8 C7 1.409(3) . ?
C8 C9 1.412(3) . ?
C8 C61 1.432(3) . ?
C37 C38 1.410(3) . ?
C37 C36 1.418(3) . ?
C37 C32 1.432(3) . ?
C54 C55 1.379(3) . ?
C54 C59 1.391(3) . ?
C33 C32 1.359(3) . ?
C33 C34 1.420(3) . ?
C9 C10 1.417(4) . ?
C9 C14 1.438(3) . ?
C1 C14 1.402(4) . ?
C1 C2 1.418(3) . ?
C1 C15 1.428(3) . ?
C55 C56 1.376(3) . ?
C14 C13 1.421(3) . ?
O6 C41 1.362(3) . ?
O6 C42 1.480(6) . ?
O6 C43 1.546(9) . ?
C2 C3 1.417(4) . ?
C2 C7 1.433(3) . ?
C20 C19 1.384(3) . ?
C20 C21 1.386(3) . ?
C19 C18 1.383(3) . ?
C61 C60 1.201(3) . ?
C27 C28 1.490(4) . ?
C36 C35 1.418(3) . ?
C36 C41 1.424(3) . ?
C7 C6 1.419(3) . ?
C15 C16 1.204(3) . ?
C57 C58 1.383(3) . ?
C57 C56 1.396(3) . ?
C57 C60 1.430(3) . ?
C21 C22 1.376(3) . ?
C34 C35 1.351(3) . ?
C31 C30 1.493(4) . ?
C3 C4 1.345(4) . ?
C17 C22 1.380(4) . ?
C17 C18 1.397(3) . ?
C17 C16 1.432(3) . ?
C10 C11 1.360(4) . ?
C58 C59 1.379(3) . ?
C23 C24 1.489(4) . ?
C41 C40 1.363(4) . ?
C38 C39 1.349(4) . ?
C6 C5 1.357(4) . ?
O7 C45 1.287(12) . ?
O7 C46 1.385(11) . ?
O7 C44 1.408(9) . ?
O7 C47 1.433(18) . ?
C13 C12 1.353(4) . ?
C53 C52 1.495(4) . ?
O8 C50 1.125(15) . ?
O8 C49 1.315(10) . ?
O8 C48 1.408(6) . ?
C39 C40 1.407(4) . ?
C5 C4 1.412(4) . ?
C12 C11 1.416(4) . ?
C26 C25 1.511(5) . ?
C49 C51 1.560(13) . ?
C51 C50 1.389(11) . ?
C42 C44 1.448(9) . ?
C48 C47 1.18(2) . ?
C48 C46 1.456(14) . ?
C45 C43 1.403(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2A C62A Cl1A 115.5(6) . . ?
Cl2A C62A Cl3A 108.8(5) . . ?
Cl1A C62A Cl3A 104.3(6) . . ?
Cl3B C62B Cl1B 121(2) . . ?
Cl3B C62B Cl2B 113.6(14) . . ?
Cl1B C62B Cl2B 94.2(13) . . ?
C30 O4 C28 111.98(19) . . ?
C20 O1 C23 119.56(17) . . ?
C32 O5 C31 116.99(17) . . ?
C54 O10 C53 118.14(16) . . ?
C27 O3 C26 111.7(2) . . ?
C51 O9 C52 114.9(2) . . ?
C25 O2 C24 116.2(2) . . ?
C7 C8 C9 120.91(19) . . ?
C7 C8 C61 119.68(19) . . ?
C9 C8 C61 119.4(2) . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 C32 122.0(2) . . ?
C36 C37 C32 117.96(18) . . ?
O10 C54 C55 116.29(17) . . ?
O10 C54 C59 124.3(2) . . ?
C55 C54 C59 119.39(19) . . ?
C32 C33 C34 119.8(2) . . ?
C8 C9 C10 121.98(19) . . ?
C8 C9 C14 119.3(2) . . ?
C10 C9 C14 118.7(2) . . ?
C14 C1 C2 121.13(19) . . ?
C14 C1 C15 120.8(2) . . ?
C2 C1 C15 118.0(2) . . ?
C56 C55 C54 120.76(18) . . ?
C33 C32 O5 124.97(19) . . ?
C33 C32 C37 121.03(19) . . ?
O5 C32 C37 114.00(18) . . ?
C1 C14 C13 122.6(2) . . ?
C1 C14 C9 119.6(2) . . ?
C13 C14 C9 117.8(2) . . ?
C41 O6 C42 115.9(3) . . ?
C41 O6 C43 116.1(4) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 C7 118.7(2) . . ?
C1 C2 C7 119.1(2) . . ?
O1 C20 C19 115.73(18) . . ?
O1 C20 C21 124.9(2) . . ?
C19 C20 C21 119.4(2) . . ?
C18 C19 C20 120.8(2) . . ?
C60 C61 C8 178.2(2) . . ?
O3 C27 C28 109.89(19) . . ?
C35 C36 C37 119.84(19) . . ?
C35 C36 C41 122.4(2) . . ?
C37 C36 C41 117.7(2) . . ?
C8 C7 C6 122.3(2) . . ?
C8 C7 C2 119.7(2) . . ?
C6 C7 C2 117.9(2) . . ?
C16 C15 C1 174.0(3) . . ?
C58 C57 C56 118.11(19) . . ?
C58 C57 C60 119.97(19) . . ?
C56 C57 C60 121.9(2) . . ?
C22 C21 C20 119.5(2) . . ?
C35 C34 C33 121.2(2) . . ?
O5 C31 C30 109.5(2) . . ?
C4 C3 C2 121.3(2) . . ?
C34 C35 C36 120.2(2) . . ?
C22 C17 C18 118.2(2) . . ?
C22 C17 C16 119.8(2) . . ?
C18 C17 C16 121.9(2) . . ?
C11 C10 C9 121.2(2) . . ?
C61 C60 C57 177.0(3) . . ?
C55 C56 C57 120.5(2) . . ?
C59 C58 C57 121.70(19) . . ?
C21 C22 C17 122.0(2) . . ?
O4 C28 C27 109.8(2) . . ?
C19 C18 C17 120.0(2) . . ?
O1 C23 C24 112.4(2) . . ?
O6 C41 C40 124.5(2) . . ?
O6 C41 C36 114.5(2) . . ?
C40 C41 C36 121.0(2) . . ?
C39 C38 C37 120.0(2) . . ?
C5 C6 C7 121.3(2) . . ?
C45 O7 C46 105.0(7) . . ?
C44 O7 C47 117.7(16) . . ?
C12 C13 C14 121.9(2) . . ?
C15 C16 C17 172.8(3) . . ?
C58 C59 C54 119.5(2) . . ?
O10 C53 C52 112.7(2) . . ?
C50 O8 C48 131.5(12) . . ?
C49 O8 C48 114.4(7) . . ?
O9 C52 C53 108.3(2) . . ?
C38 C39 C40 121.4(2) . . ?
C6 C5 C4 120.3(3) . . ?
C41 C40 C39 119.8(2) . . ?
O2 C24 C23 108.3(2) . . ?
C13 C12 C11 120.0(2) . . ?
O3 C26 C25 109.1(2) . . ?
C3 C4 C5 120.4(3) . . ?
C10 C11 C12 120.4(3) . . ?
O2 C25 C26 112.2(3) . . ?
O8 C49 C51 106.7(5) . . ?
C50 C51 O9 116.1(5) . . ?
O9 C51 C49 110.1(5) . . ?
C44 C42 O6 110.5(5) . . ?
O7 C44 C42 118.2(6) . . ?
C47 C48 O8 118.3(15) . . ?
O8 C48 C46 113.1(6) . . ?
O7 C46 C48 109.2(7) . . ?
O7 C45 C43 111.6(10) . . ?
C45 C43 O6 117.2(8) . . ?
O8 C50 C51 133.4(15) . . ?
O4 C30 C31 110.1(2) . . ?
C48 C47 O7 124.4(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C53 O10 C54 C55 -164.4(2) . . . . ?
C53 O10 C54 C59 18.4(3) . . . . ?
C7 C8 C9 C10 -174.5(2) . . . . ?
C61 C8 C9 C10 4.7(3) . . . . ?
C7 C8 C9 C14 3.9(3) . . . . ?
C61 C8 C9 C14 -176.89(18) . . . . ?
O10 C54 C55 C56 179.8(2) . . . . ?
C59 C54 C55 C56 -2.9(4) . . . . ?
C34 C33 C32 O5 -179.31(18) . . . . ?
C34 C33 C32 C37 1.0(3) . . . . ?
C31 O5 C32 C33 -5.6(3) . . . . ?
C31 O5 C32 C37 174.09(18) . . . . ?
C38 C37 C32 C33 178.2(2) . . . . ?
C36 C37 C32 C33 -0.3(3) . . . . ?
C38 C37 C32 O5 -1.5(3) . . . . ?
C36 C37 C32 O5 180.00(16) . . . . ?
C2 C1 C14 C13 174.3(2) . . . . ?
C15 C1 C14 C13 -7.0(3) . . . . ?
C2 C1 C14 C9 -4.2(3) . . . . ?
C15 C1 C14 C9 174.56(18) . . . . ?
C8 C9 C14 C1 0.2(3) . . . . ?
C10 C9 C14 C1 178.7(2) . . . . ?
C8 C9 C14 C13 -178.31(19) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C14 C1 C2 C3 -174.5(2) . . . . ?
C15 C1 C2 C3 6.8(3) . . . . ?
C14 C1 C2 C7 4.0(3) . . . . ?
C15 C1 C2 C7 -174.83(18) . . . . ?
C23 O1 C20 C19 -177.9(2) . . . . ?
C23 O1 C20 C21 2.4(3) . . . . ?
O1 C20 C19 C18 179.6(2) . . . . ?
C21 C20 C19 C18 -0.7(4) . . . . ?
C26 O3 C27 C28 176.9(2) . . . . ?
C38 C37 C36 C35 -179.0(2) . . . . ?
C32 C37 C36 C35 -0.5(3) . . . . ?
C38 C37 C36 C41 -0.2(3) . . . . ?
C32 C37 C36 C41 178.3(2) . . . . ?
C9 C8 C7 C6 174.8(2) . . . . ?
C61 C8 C7 C6 -4.4(3) . . . . ?
C9 C8 C7 C2 -4.2(3) . . . . ?
C61 C8 C7 C2 176.66(18) . . . . ?
C3 C2 C7 C8 178.7(2) . . . . ?
C1 C2 C7 C8 0.2(3) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C1 C2 C7 C6 -178.8(2) . . . . ?
O1 C20 C21 C22 -179.5(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 O5 C31 C30 -170.76(18) . . . . ?
C1 C2 C3 C4 177.3(2) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C37 C36 C35 C34 0.5(3) . . . . ?
C41 C36 C35 C34 -178.3(2) . . . . ?
C8 C9 C10 C11 176.9(2) . . . . ?
C14 C9 C10 C11 -1.6(4) . . . . ?
C54 C55 C56 C57 1.0(4) . . . . ?
C58 C57 C56 C55 0.7(4) . . . . ?
C60 C57 C56 C55 -178.4(2) . . . . ?
C56 C57 C58 C59 -0.6(4) . . . . ?
C60 C57 C58 C59 178.5(2) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 -1.4(3) . . . . ?
C16 C17 C22 C21 177.1(2) . . . . ?
C30 O4 C28 C27 174.0(2) . . . . ?
O3 C27 C28 O4 77.9(2) . . . . ?
C20 C19 C18 C17 -0.5(4) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C16 C17 C18 C19 -176.9(2) . . . . ?
C20 O1 C23 C24 80.2(3) . . . . ?
C42 O6 C41 C40 -10.4(6) . . . . ?
C43 O6 C41 C40 30.6(8) . . . . ?
C42 O6 C41 C36 168.8(5) . . . . ?
C43 O6 C41 C36 -150.2(7) . . . . ?
C35 C36 C41 O6 -1.5(4) . . . . ?
C37 C36 C41 O6 179.7(2) . . . . ?
C35 C36 C41 C40 177.7(3) . . . . ?
C37 C36 C41 C40 -1.1(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C32 C37 C38 C39 -177.0(3) . . . . ?
C8 C7 C6 C5 -178.0(3) . . . . ?
C2 C7 C6 C5 1.0(4) . . . . ?
C1 C14 C13 C12 -176.9(3) . . . . ?
C9 C14 C13 C12 1.6(4) . . . . ?
C57 C58 C59 C54 -1.2(4) . . . . ?
O10 C54 C59 C58 -179.9(2) . . . . ?
C55 C54 C59 C58 3.0(4) . . . . ?
C54 O10 C53 C52 69.5(3) . . . . ?
C51 O9 C52 C53 -171.7(2) . . . . ?
O10 C53 C52 O9 62.8(3) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C7 C6 C5 C4 -0.3(5) . . . . ?
O6 C41 C40 C39 -179.8(3) . . . . ?
C36 C41 C40 C39 1.1(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C25 O2 C24 C23 -128.1(3) . . . . ?
O1 C23 C24 O2 62.7(3) . . . . ?
C14 C13 C12 C11 -2.1(5) . . . . ?
C27 O3 C26 C25 -172.9(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C6 C5 C4 C3 -1.1(5) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?
C24 O2 C25 C26 -88.4(3) . . . . ?
O3 C26 C25 O2 72.6(3) . . . . ?
C48 O8 C49 C51 180.0(6) . . . . ?
C52 O9 C51 C50 82.1(16) . . . . ?
C52 O9 C51 C49 102.9(4) . . . . ?
O8 C49 C51 O9 -73.4(7) . . . . ?
C41 O6 C42 C44 -172.1(6) . . . . ?
C47 O7 C44 C42 -153.9(16) . . . . ?
O6 C42 C44 O7 -55.3(9) . . . . ?
C50 O8 C48 C47 179(3) . . . . ?
C49 O8 C48 C46 173.7(10) . . . . ?
C45 O7 C46 C48 172.3(10) . . . . ?
O8 C48 C46 O7 170.7(8) . . . . ?
C46 O7 C45 C43 161.9(10) . . . . ?
O7 C45 C43 O6 61.8(13) . . . . ?
C41 O6 C43 C45 143.9(9) . . . . ?
C48 O8 C50 C51 160(2) . . . . ?
O9 C51 C50 O8 -32(4) . . . . ?
C28 O4 C30 C31 -170.1(2) . . . . ?
O5 C31 C30 O4 -74.9(3) . . . . ?
O8 C48 C47 O7 -163(3) . . . . ?
C44 O7 C47 C48 -115(4) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.151


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y-form
_database_code_depnum_ccdc_archive 'CCDC 2033744'
loop_
_audit_author_name
_audit_author_address
'Takahashi Kiyonori'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Y-form              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: This problem is provided by the following aspect: A short distance of 35.00 mm from the crystal with the beamstop was chosen due to the limiation of measurement time.
;
# Added during the CSD deposition process: Thursday 24 September 2020 11:19 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H54 O10'
_chemical_formula_moiety         'C56 H54 O10'
_chemical_formula_weight         887.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.375(4)
_cell_length_b                   13.496(9)
_cell_length_c                   17.940(7)
_cell_angle_alpha                109.313(18)
_cell_angle_beta                 90.7320(10)
_cell_angle_gamma                99.049(19)
_cell_volume                     2335(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1696
_cell_measurement_theta_min      6.60
_cell_measurement_theta_max      68.10
_cell_measurement_temperature    263
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940.00
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      263
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            29930
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_theta_max         68.112
_diffrn_reflns_theta_min         6.564
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8265
_reflns_number_gt                5173
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1609
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8265
_refine_ls_number_parameters     596
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0980P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45640(15) 1.08523(14) 0.75575(9) 0.0761(4) Uani 1 1 d . . . . .
O2 O 0.60009(12) 1.00551(13) 0.85204(8) 0.0683(4) Uani 1 1 d . . . . .
O3 O 0.59678(14) 0.77636(14) 0.78974(10) 0.0834(5) Uani 1 1 d . . . . .
O4 O 0.39411(15) 0.63411(14) 0.66863(10) 0.0858(5) Uani 1 1 d . . . . .
O5 O 0.28826(16) 0.46454(14) 0.52965(9) 0.0779(5) Uani 1 1 d . . . . .
O6 O 0.06069(14) 0.01137(14) 0.34597(10) 0.0746(4) Uani 1 1 d . . . . .
O7 O 0.05447(14) -0.21043(13) 0.21765(9) 0.0728(4) Uani 1 1 d . . . . .
O8 O 0.15380(16) -0.28045(13) 0.05929(9) 0.0788(4) Uani 1 1 d . . . . .
O9 O 0.25364(13) -0.24099(13) -0.08326(8) 0.0700(4) Uani 1 1 d . . . . .
O10 O 0.15409(16) -0.11433(14) -0.16730(9) 0.0789(4) Uani 1 1 d . . . . .
C1 C 0.2531(2) 0.64328(18) 0.31552(13) 0.0636(6) Uani 1 1 d . . . . .
C2 C 0.12616(19) 0.58138(18) 0.28928(12) 0.0596(5) Uani 1 1 d . . . . .
C3 C 0.0164(2) 0.6019(2) 0.33484(13) 0.0694(6) Uani 1 1 d . . . . .
H3 H 0.0268 0.6572 0.3832 0.083 Uiso 1 1 calc R U . . .
C4 C -0.1038(2) 0.5416(2) 0.30859(15) 0.0733(6) Uani 1 1 d . . . . .
H4 H -0.1748 0.5562 0.3391 0.088 Uiso 1 1 calc R U . . .
C5 C -0.1213(2) 0.4581(2) 0.23624(15) 0.0715(6) Uani 1 1 d . . . . .
H5 H -0.2043 0.4182 0.2188 0.086 Uiso 1 1 calc R U . . .
C6 C -0.0200(2) 0.43419(19) 0.19123(13) 0.0655(6) Uani 1 1 d . . . . .
H6 H -0.0337 0.3775 0.1436 0.079 Uiso 1 1 calc R U . . .
C7 C 0.10824(19) 0.49528(18) 0.21599(12) 0.0601(5) Uani 1 1 d . . . . .
C8 C 0.21505(19) 0.47218(18) 0.16937(13) 0.0627(5) Uani 1 1 d . . . . .
C9 C 0.3404(2) 0.5376(2) 0.19372(14) 0.0670(6) Uani 1 1 d . . . . .
C10 C 0.4479(2) 0.5200(2) 0.14568(17) 0.0850(7) Uani 1 1 d . . . . .
H10 H 0.4365 0.4651 0.0971 0.102 Uiso 1 1 calc R U . . .
C11 C 0.5674(3) 0.5824(3) 0.1699(2) 0.1025(9) Uani 1 1 d . . . . .
H11 H 0.6367 0.5707 0.1375 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5862(2) 0.6647(3) 0.2437(2) 0.1021(9) Uani 1 1 d . . . . .
H12 H 0.6685 0.7064 0.2601 0.122 Uiso 1 1 calc R U . . .
C13 C 0.4868(2) 0.6840(2) 0.29075(17) 0.0838(7) Uani 1 1 d . . . . .
H13 H 0.5014 0.7386 0.3394 0.101 Uiso 1 1 calc R U . . .
C14 C 0.35849(19) 0.62169(19) 0.26720(14) 0.0666(6) Uani 1 1 d . . . . .
C15 C 0.2740(2) 0.7252(2) 0.39027(16) 0.0698(6) Uani 1 1 d . . . . .
C16 C 0.2969(2) 0.7923(2) 0.45495(16) 0.0696(6) Uani 1 1 d . . . . .
C17 C 0.33523(19) 0.86969(18) 0.53149(12) 0.0624(5) Uani 1 1 d . . . . .
C18 C 0.4661(2) 0.9174(2) 0.54975(13) 0.0747(6) Uani 1 1 d . . . . .
H18 H 0.5254 0.8999 0.5110 0.090 Uiso 1 1 calc R U . . .
C19 C 0.5102(2) 0.9891(2) 0.62275(13) 0.0749(6) Uani 1 1 d . . . . .
H19 H 0.5983 1.0197 0.6329 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4246(2) 1.01606(18) 0.68122(12) 0.0611(5) Uani 1 1 d . . . . .
C21 C 0.2932(2) 0.9705(2) 0.66361(14) 0.0693(6) Uani 1 1 d . . . . .
H21 H 0.2339 0.9888 0.7022 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2501(2) 0.8993(2) 0.59056(14) 0.0718(6) Uani 1 1 d . . . . .
H22 H 0.1617 0.8701 0.5802 0.086 Uiso 1 1 calc R U . . .
C23 C 0.5925(3) 1.1254(2) 0.78204(14) 0.0815(7) Uani 1 1 d . . . . .
H23A H 0.5983 1.1857 0.8307 0.098 Uiso 1 1 calc R U . . .
H23B H 0.6356 1.1507 0.7425 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6629(2) 1.0451(2) 0.79617(13) 0.0757(6) Uani 1 1 d . . . . .
H24A H 0.6643 0.9871 0.7469 0.091 Uiso 1 1 calc R U . . .
H24B H 0.7526 1.0775 0.8156 0.091 Uiso 1 1 calc R U . . .
C25 C 0.6773(2) 0.9483(2) 0.88318(14) 0.0764(7) Uani 1 1 d . . . . .
H25A H 0.6301 0.9272 0.9233 0.092 Uiso 1 1 calc R U . . .
H25B H 0.7574 0.9957 0.9089 0.092 Uiso 1 1 calc R U . . .
C26 C 0.7123(2) 0.8513(2) 0.82350(15) 0.0818(7) Uani 1 1 d . . . . .
H26A H 0.7583 0.8707 0.7823 0.098 Uiso 1 1 calc R U . . .
H26B H 0.7698 0.8197 0.8487 0.098 Uiso 1 1 calc R U . . .
C27 C 0.6196(2) 0.6872(2) 0.72731(16) 0.0819(7) Uani 1 1 d . . . . .
H27A H 0.6897 0.6574 0.7437 0.098 Uiso 1 1 calc R U . . .
H27B H 0.6464 0.7084 0.6824 0.098 Uiso 1 1 calc R U . . .
C28 C 0.4984(3) 0.6053(2) 0.70372(17) 0.0900(8) Uani 1 1 d . . . . .
H28A H 0.5201 0.5403 0.6667 0.108 Uiso 1 1 calc R U . . .
H28B H 0.4688 0.5897 0.7503 0.108 Uiso 1 1 calc R U . . .
C29 C 0.4141(3) 0.6362(3) 0.59232(18) 0.1000(9) Uani 1 1 d . . . . .
H29A H 0.4914 0.6059 0.5738 0.120 Uiso 1 1 calc R U . . .
H29B H 0.4286 0.7093 0.5932 0.120 Uiso 1 1 calc R U . . .
C30 C 0.2969(3) 0.5735(2) 0.53622(18) 0.0931(8) Uani 1 1 d . . . . .
H30A H 0.2179 0.5993 0.5565 0.112 Uiso 1 1 calc R U . . .
H30B H 0.3075 0.5814 0.4847 0.112 Uiso 1 1 calc R U . . .
C31 C 0.2069(2) 0.3882(2) 0.47101(14) 0.0682(6) Uani 1 1 d . . . . .
C32 C 0.20103(18) 0.28242(18) 0.47216(12) 0.0597(5) Uani 1 1 d . . . . .
C33 C 0.2626(2) 0.2617(2) 0.53501(12) 0.0648(6) Uani 1 1 d . . . . .
H33 H 0.3122 0.3174 0.5755 0.078 Uiso 1 1 calc R U . . .
C34 C 0.2492(2) 0.1608(2) 0.53601(13) 0.0682(6) Uani 1 1 d . . . . .
H34 H 0.2859 0.1488 0.5791 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1814(2) 0.0736(2) 0.47358(14) 0.0680(6) Uani 1 1 d . . . . .
H35 H 0.1752 0.0047 0.4749 0.082 Uiso 1 1 calc R U . . .
C36 C 0.12492(18) 0.0912(2) 0.41121(13) 0.0619(6) Uani 1 1 d . . . . .
C37 C 0.12855(17) 0.19609(19) 0.40957(12) 0.0610(6) Uani 1 1 d . . . . .
C38 C 0.06005(19) 0.2175(2) 0.34927(13) 0.0712(6) Uani 1 1 d . . . . .
H38 H 0.0136 0.1618 0.3073 0.085 Uiso 1 1 calc R U . . .
C39 C 0.0630(2) 0.3206(2) 0.35345(16) 0.0826(7) Uani 1 1 d . . . . .
H39 H 0.0148 0.3343 0.3150 0.099 Uiso 1 1 calc R U . . .
C40 C 0.1360(2) 0.4060(2) 0.41343(16) 0.0803(7) Uani 1 1 d . . . . .
H40 H 0.1365 0.4753 0.4142 0.096 Uiso 1 1 calc R U . . .
C41 C 0.0403(2) -0.0946(2) 0.34816(15) 0.0779(7) Uani 1 1 d . . . . .
H41A H -0.0091 -0.0976 0.3932 0.093 Uiso 1 1 calc R U . . .
H41B H 0.1239 -0.1155 0.3543 0.093 Uiso 1 1 calc R U . . .
C42 C -0.0324(2) -0.1693(2) 0.27393(16) 0.0849(7) Uani 1 1 d . . . . .
H42A H -0.0872 -0.2273 0.2851 0.102 Uiso 1 1 calc R U . . .
H42B H -0.0887 -0.1322 0.2531 0.102 Uiso 1 1 calc R U . . .
C43 C -0.0095(3) -0.2910(2) 0.15003(15) 0.0858(7) Uani 1 1 d . . . . .
H43A H -0.0619 -0.2602 0.1213 0.103 Uiso 1 1 calc R U . . .
H43B H -0.0678 -0.3428 0.1661 0.103 Uiso 1 1 calc R U . . .
C44 C 0.0850(3) -0.3452(2) 0.09759(16) 0.0992(9) Uani 1 1 d . . . . .
H44A H 0.1466 -0.3656 0.1286 0.119 Uiso 1 1 calc R U . . .
H44B H 0.0386 -0.4097 0.0582 0.119 Uiso 1 1 calc R U . . .
C45 C 0.2429(3) -0.3339(2) 0.00912(15) 0.0895(8) Uani 1 1 d . . . . .
H45A H 0.1949 -0.3936 -0.0337 0.107 Uiso 1 1 calc R U . . .
H45B H 0.2978 -0.3617 0.0388 0.107 Uiso 1 1 calc R U . . .
C46 C 0.3257(2) -0.2620(2) -0.02419(14) 0.0839(7) Uani 1 1 d . . . . .
H46A H 0.3593 -0.1956 0.0177 0.101 Uiso 1 1 calc R U . . .
H46B H 0.3996 -0.2944 -0.0470 0.101 Uiso 1 1 calc R U . . .
C47 C 0.3352(2) -0.1745(2) -0.11605(14) 0.0758(6) Uani 1 1 d . . . . .
H47A H 0.4139 -0.2042 -0.1320 0.091 Uiso 1 1 calc R U . . .
H47B H 0.3609 -0.1046 -0.0762 0.091 Uiso 1 1 calc R U . . .
C48 C 0.2676(3) -0.1637(2) -0.18574(14) 0.0820(7) Uani 1 1 d . . . . .
H48A H 0.3286 -0.1219 -0.2089 0.098 Uiso 1 1 calc R U . . .
H48B H 0.2418 -0.2339 -0.2251 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1695(2) -0.0104(2) -0.11857(12) 0.0632(6) Uani 1 1 d . . . . .
C50 C 0.2863(2) 0.0603(2) -0.10158(13) 0.0727(6) Uani 1 1 d . . . . .
H50 H 0.3616 0.0392 -0.1249 0.087 Uiso 1 1 calc R U . . .
C51 C 0.2904(2) 0.1624(2) -0.04986(14) 0.0716(6) Uani 1 1 d . . . . .
H51 H 0.3691 0.2100 -0.0388 0.086 Uiso 1 1 calc R U . . .
C52 C 0.1801(2) 0.1960(2) -0.01384(12) 0.0642(6) Uani 1 1 d . . . . .
C53 C 0.0628(2) 0.1239(2) -0.03400(16) 0.0792(7) Uani 1 1 d . . . . .
H53 H -0.0134 0.1446 -0.0119 0.095 Uiso 1 1 calc R U . . .
C54 C 0.0588(2) 0.0235(2) -0.08569(16) 0.0791(7) Uani 1 1 d . . . . .
H54 H -0.0206 -0.0232 -0.0990 0.095 Uiso 1 1 calc R U . . .
C55 C 0.1891(2) 0.2987(2) 0.04491(15) 0.0712(6) Uani 1 1 d . . . . .
C56 C 0.1992(2) 0.3809(2) 0.09945(16) 0.0692(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.354(3) . ?
O1 C23 1.443(3) . ?
O2 C24 1.406(2) . ?
O2 C25 1.421(3) . ?
O3 C27 1.401(3) . ?
O3 C26 1.422(3) . ?
O4 C29 1.396(3) . ?
O4 C28 1.413(3) . ?
O5 C31 1.367(3) . ?
O5 C30 1.424(3) . ?
O6 C36 1.377(3) . ?
O6 C41 1.427(3) . ?
O7 C42 1.396(3) . ?
O7 C43 1.405(3) . ?
O8 C44 1.399(3) . ?
O8 C45 1.409(3) . ?
O9 C47 1.411(3) . ?
O9 C46 1.417(3) . ?
O10 C49 1.368(3) . ?
O10 C48 1.431(3) . ?
C1 C14 1.411(3) . ?
C1 C15 1.416(4) . ?
C1 C2 1.425(3) . ?
C2 C3 1.419(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.361(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.348(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(3) . ?
C8 C56 1.424(4) . ?
C8 C9 1.425(3) . ?
C9 C14 1.413(3) . ?
C9 C10 1.420(3) . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.343(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.434(3) . ?
C13 H13 0.9300 . ?
C15 C16 1.205(3) . ?
C16 C17 1.429(4) . ?
C17 C22 1.385(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.367(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(3) . ?
C21 C22 1.363(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.482(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.492(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.491(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.512(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C40 1.366(3) . ?
C31 C32 1.426(3) . ?
C32 C33 1.415(3) . ?
C32 C37 1.422(3) . ?
C33 C34 1.353(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.408(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.420(3) . ?
C37 C38 1.418(3) . ?
C38 C39 1.364(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.485(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.474(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.473(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.486(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.371(3) . ?
C49 C50 1.381(3) . ?
C50 C51 1.377(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.393(3) . ?
C52 C55 1.426(4) . ?
C53 C54 1.359(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.201(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O1 C23 119.26(17) . . ?
C24 O2 C25 113.25(16) . . ?
C27 O3 C26 113.38(17) . . ?
C29 O4 C28 114.1(2) . . ?
C31 O5 C30 119.25(19) . . ?
C36 O6 C41 117.55(18) . . ?
C42 O7 C43 112.35(18) . . ?
C44 O8 C45 111.3(2) . . ?
C47 O9 C46 110.15(18) . . ?
C49 O10 C48 118.80(18) . . ?
C14 C1 C15 120.0(2) . . ?
C14 C1 C2 119.8(2) . . ?
C15 C1 C2 120.27(19) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 121.8(2) . . ?
C7 C2 C1 119.57(19) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C2 120.19(19) . . ?
C8 C7 C6 121.4(2) . . ?
C2 C7 C6 118.42(19) . . ?
C7 C8 C56 120.0(2) . . ?
C7 C8 C9 120.1(2) . . ?
C56 C8 C9 119.79(19) . . ?
C14 C9 C10 119.2(2) . . ?
C14 C9 C8 119.49(19) . . ?
C10 C9 C8 121.3(2) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C1 C14 C9 120.7(2) . . ?
C1 C14 C13 121.3(2) . . ?
C9 C14 C13 117.9(2) . . ?
C16 C15 C1 176.5(2) . . ?
C15 C16 C17 175.0(2) . . ?
C22 C17 C18 116.9(2) . . ?
C22 C17 C16 123.9(2) . . ?
C18 C17 C16 119.12(18) . . ?
C19 C18 C17 122.14(19) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O1 C20 C19 125.7(2) . . ?
O1 C20 C21 115.82(18) . . ?
C19 C20 C21 118.5(2) . . ?
C22 C21 C20 120.90(19) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
O1 C23 C24 113.6(2) . . ?
O1 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
O1 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O2 C24 C23 109.78(18) . . ?
O2 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O2 C25 C26 114.83(19) . . ?
O2 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
O2 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
O3 C26 C25 109.66(18) . . ?
O3 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
O3 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O3 C27 C28 110.0(2) . . ?
O3 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O3 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O4 C28 C27 115.1(2) . . ?
O4 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
O4 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O4 C29 C30 110.6(2) . . ?
O4 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O5 C30 C29 107.6(2) . . ?
O5 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
O5 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C40 C31 O5 125.5(2) . . ?
C40 C31 C32 120.0(3) . . ?
O5 C31 C32 114.58(18) . . ?
C33 C32 C37 119.3(2) . . ?
C33 C32 C31 121.6(2) . . ?
C37 C32 C31 118.99(19) . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.9(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 O6 123.8(2) . . ?
C35 C36 C37 121.2(2) . . ?
O6 C36 C37 114.91(18) . . ?
C38 C37 C36 122.4(2) . . ?
C38 C37 C32 119.3(2) . . ?
C36 C37 C32 118.25(18) . . ?
C39 C38 C37 119.2(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.2(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C31 C40 C39 120.2(2) . . ?
C31 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
O6 C41 C42 110.0(2) . . ?
O6 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O6 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O7 C42 C41 110.49(18) . . ?
O7 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O7 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
O7 C43 C44 111.3(2) . . ?
O7 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
O7 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O8 C44 C43 112.2(2) . . ?
O8 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
O8 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O8 C45 C46 111.2(2) . . ?
O8 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
O8 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
O9 C46 C45 110.9(2) . . ?
O9 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O9 C47 C48 111.2(2) . . ?
O9 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
O9 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
O10 C48 C47 113.68(17) . . ?
O10 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
O10 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
O10 C49 C54 115.9(2) . . ?
O10 C49 C50 124.75(19) . . ?
C54 C49 C50 119.3(2) . . ?
C51 C50 C49 119.4(2) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 121.6(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C53 117.6(2) . . ?
C51 C52 C55 120.6(2) . . ?
C53 C52 C55 121.67(19) . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C49 121.3(2) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C56 C55 C52 173.9(2) . . ?
C55 C56 C8 173.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -178.28(18) . . . . ?
C15 C1 C2 C3 2.6(3) . . . . ?
C14 C1 C2 C7 2.7(3) . . . . ?
C15 C1 C2 C7 -176.41(17) . . . . ?
C7 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 -179.92(19) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C3 C2 C7 C8 -179.69(17) . . . . ?
C1 C2 C7 C8 -0.7(3) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 179.74(17) . . . . ?
C5 C6 C7 C8 -179.37(18) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C2 C7 C8 C56 174.86(17) . . . . ?
C6 C7 C8 C56 -5.6(3) . . . . ?
C2 C7 C8 C9 -2.6(3) . . . . ?
C6 C7 C8 C9 176.98(18) . . . . ?
C7 C8 C9 C14 3.8(3) . . . . ?
C56 C8 C9 C14 -173.67(18) . . . . ?
C7 C8 C9 C10 -176.28(19) . . . . ?
C56 C8 C9 C10 6.2(3) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C11 -179.5(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C15 C1 C14 C9 177.61(18) . . . . ?
C2 C1 C14 C9 -1.5(3) . . . . ?
C15 C1 C14 C13 -2.4(3) . . . . ?
C2 C1 C14 C13 178.43(19) . . . . ?
C10 C9 C14 C1 178.35(19) . . . . ?
C8 C9 C14 C1 -1.7(3) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
C8 C9 C14 C13 178.32(19) . . . . ?
C12 C13 C14 C1 -178.4(2) . . . . ?
C12 C13 C14 C9 1.5(3) . . . . ?
C22 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 C19 -177.6(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C23 O1 C20 C19 -8.7(3) . . . . ?
C23 O1 C20 C21 172.06(19) . . . . ?
C18 C19 C20 O1 179.6(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
O1 C20 C21 C22 -179.66(19) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C16 C17 C22 C21 177.3(2) . . . . ?
C20 O1 C23 C24 -72.3(2) . . . . ?
C25 O2 C24 C23 -165.7(2) . . . . ?
O1 C23 C24 O2 -57.2(3) . . . . ?
C24 O2 C25 C26 -61.7(3) . . . . ?
C27 O3 C26 C25 173.94(19) . . . . ?
O2 C25 C26 O3 -63.3(3) . . . . ?
C26 O3 C27 C28 171.1(2) . . . . ?
C29 O4 C28 C27 71.4(3) . . . . ?
O3 C27 C28 O4 67.4(3) . . . . ?
C28 O4 C29 C30 130.0(2) . . . . ?
C31 O5 C30 C29 -167.3(2) . . . . ?
O4 C29 C30 O5 -65.8(3) . . . . ?
C30 O5 C31 C40 4.0(3) . . . . ?
C30 O5 C31 C32 -177.16(19) . . . . ?
C40 C31 C32 C33 -173.73(19) . . . . ?
O5 C31 C32 C33 7.3(3) . . . . ?
C40 C31 C32 C37 4.6(3) . . . . ?
O5 C31 C32 C37 -174.37(15) . . . . ?
C37 C32 C33 C34 -1.7(3) . . . . ?
C31 C32 C33 C34 176.62(17) . . . . ?
C32 C33 C34 C35 3.7(3) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C34 C35 C36 O6 177.51(16) . . . . ?
C34 C35 C36 C37 -2.6(3) . . . . ?
C41 O6 C36 C35 7.1(3) . . . . ?
C41 O6 C36 C37 -172.79(15) . . . . ?
C35 C36 C37 C38 -173.78(17) . . . . ?
O6 C36 C37 C38 6.1(2) . . . . ?
C35 C36 C37 C32 4.5(2) . . . . ?
O6 C36 C37 C32 -175.63(14) . . . . ?
C33 C32 C37 C38 176.03(16) . . . . ?
C31 C32 C37 C38 -2.3(2) . . . . ?
C33 C32 C37 C36 -2.3(2) . . . . ?
C31 C32 C37 C36 179.34(15) . . . . ?
C36 C37 C38 C39 176.97(18) . . . . ?
C32 C37 C38 C39 -1.3(3) . . . . ?
C37 C38 C39 C40 2.8(3) . . . . ?
O5 C31 C40 C39 175.6(2) . . . . ?
C32 C31 C40 C39 -3.2(3) . . . . ?
C38 C39 C40 C31 -0.6(3) . . . . ?
C36 O6 C41 C42 178.85(15) . . . . ?
C43 O7 C42 C41 172.82(19) . . . . ?
O6 C41 C42 O7 91.1(2) . . . . ?
C42 O7 C43 C44 -170.6(2) . . . . ?
C45 O8 C44 C43 -179.6(2) . . . . ?
O7 C43 C44 O8 -71.5(3) . . . . ?
C44 O8 C45 C46 -173.6(2) . . . . ?
C47 O9 C46 C45 -178.38(19) . . . . ?
O8 C45 C46 O9 -73.6(3) . . . . ?
C46 O9 C47 C48 171.92(19) . . . . ?
C49 O10 C48 C47 64.8(3) . . . . ?
O9 C47 C48 O10 62.7(3) . . . . ?
C48 O10 C49 C54 -162.68(19) . . . . ?
C48 O10 C49 C50 17.8(3) . . . . ?
O10 C49 C50 C51 -178.3(2) . . . . ?
C54 C49 C50 C51 2.2(3) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 C53 -2.3(3) . . . . ?
C50 C51 C52 C55 174.2(2) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C55 C52 C53 C54 -174.9(2) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
O10 C49 C54 C53 177.5(2) . . . . ?
C50 C49 C54 C53 -2.9(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


